2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid

C15H16N2O5S — CID 56608834

IUPAC2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid
SMILESO=C(S)C=C1CCCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c18-14(23)9-13-3-1-2-8-16(13)15(19)22-10-11-4-6-12(7-5-11)17(20)21/h4-7,9H,1-3,8,10H2,(H,18,23)
InChIKeyPUDWZHANTNXVIT-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.06
Rot. Bonds4

About 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid

2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid (PubChem CID 56608834) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid.

Molecular Properties

Compound Name2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid
PubChem CID56608834
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid
SMILESO=C(S)C=C1CCCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c18-14(23)9-13-3-1-2-8-16(13)15(19)22-10-11-4-6-12(7-5-11)17(20)21/h4-7,9H,1-3,8,10H2,(H,18,23)
InChIKeyPUDWZHANTNXVIT-UHFFFAOYSA-N
XLogP3.06
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid?
The IUPAC name of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid (CID 56608834) is 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid.
What is the SMILES notation for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid?
The canonical SMILES for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid is O=C(S)C=C1CCCCN1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid?
The InChIKey is PUDWZHANTNXVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c18-14(23)9-13-3-1-2-8-16(13)15(19)22-10-11-4-6-12(7-5-11)17(20)21/h4-7,9H,1-3,8,10H2,(H,18,23).
What are the key properties of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid?
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid has a molecular weight of 336.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-2-ylidene]ethanethioic S-acid is sourced from PubChem (CID 56608834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).